ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate

C10H17NO3S — CID 59747000

IUPACethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCN1CCCC1=O
InChIInChI=1S/C10H17NO3S/c1-2-14-10(13)8-15-7-6-11-5-3-4-9(11)12/h2-8H2,1H3
InChIKeyPDMNQNIULQHNJG-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.91
Rot. Bonds6

About ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate

ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate (PubChem CID 59747000) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate
PubChem CID59747000
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCN1CCCC1=O
InChIInChI=1S/C10H17NO3S/c1-2-14-10(13)8-15-7-6-11-5-3-4-9(11)12/h2-8H2,1H3
InChIKeyPDMNQNIULQHNJG-UHFFFAOYSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate (CID 59747000) is ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate is CCOC(=O)CSCCN1CCCC1=O.
What is the InChIKey of ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate?
The InChIKey is PDMNQNIULQHNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-2-14-10(13)8-15-7-6-11-5-3-4-9(11)12/h2-8H2,1H3.
What are the key properties of ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate?
ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate has a molecular weight of 231.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 59747000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).